First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation
- 35 Downloads
Two kinds of dimers consisting of two endohedral Eu@Si16 cages, Eu2@Si32 and Eu2@Si28, have been predicted by using density functional theory. The structural stabilities, electronic structures, and magnetic properties have been examined at the DFT-GGA level. The results show that each of the central Eu atoms in Eu2@Si32 and Eu2@Si28 keeps spin magnetic moment of about 6.9 μB, respectively. Analysis of electronic structures shows that sp2-like hybridizations induced by the central Eu atoms arise in Si-Si bonds, which remarkably improve the stabilities of both Si32 and Si28 clusters. Furthermore, two types of assembled Si nanotubes (Eu@SiNT-1 and Eu@SiNT-2) with Eu atoms encapsulated are gained; it is found that both of them are of metallic conductive character and have total magnetic moment of 14 μB. All these structures may be rather tempting for the future spintronic devices and high-density magnetic storage materials.
KeywordsDensity functional theory Cluster assembled Silicon nanotube Electronic structure Magnetic properties
We would like to thank Dr. Qing-Fang Cheng for his help with the language.
This work is financially supported by the Natural Science Foundation of Hebei Province for Distinguished Young Scholar (Grant No. A2018205174).
- 1.Sun Q, Wang Q, Briere TM, Kumar V, Kawazoe Y, Jena P (2002) First-principles calculations of metal stabilized Si20 cages. Phys Rev B 65:235417-1-5Google Scholar
- 2.Gao Y, Zeng XC (2005) M4@Si28 (M=Al,Ga): metal-encapsulated tetrahedral silicon fullerene. J Chem Phys 123:204325-1-4Google Scholar
- 4.Kumar V, Kawazoe Y (2001) Metal-encapsulated fullerenelike and cubic caged clusters of silicon. Phys Rev Lett 87:045503-1-4Google Scholar
- 10.Kumar V, Singh AK, Kawazoe Y (2006) Charged and magnetic fullerenes of silicon by metal encapsulation: predictions from ab initio calculations. Phys Rev B 74:125411-1-5Google Scholar
- 14.Lu J, Nagase S (2003) Structural and electronic properties of metal-encapsulated silicon clusters in a large size range. Phys Rev Lett 90:115506-1-4Google Scholar
- 15.Reveles JU, Khanna SN (2006) Electronic counting rules for the stability of metal-silicon clusters. Phys Rev B 74:035435-1-6Google Scholar
- 18.Wang J, Ma QM, Xie Z, Liu Y, Li YC (2007) From SinNi to Ni@Sin: an investigation of configurations and electronic structure. Phys Rev B 76:035406-1-8Google Scholar
- 27.Majumder C, Kulshreshtha SK (2004) Impurity-doped Si10 cluster: understanding the structural and electronic properties from first-principles calculations. Phys Rev B 70:245426-1-7Google Scholar
- 42.Singh AK, Briere TM, Kumar V, Kawazoe Y (2003) Magnetism in transition-metal-doped silicon nanotubes. Phys Rev Lett 91:146802-1-4Google Scholar
- 43.Antonis NA, Giannis M, George EF, Madhu M (2002) Stabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms. New J Phys 4:78-1-14Google Scholar
- 44.Ma L, Zhao JJ, Wang JG, Wang BL, Lu QL, Wang GH (2006) Growth behavior and magnetic properties of SinFe (n=2-14) clusters. Phys Rev B 73:125439-1-8Google Scholar
- 45.Wang J, Zhao J, Ma L, Wang G, King RB (2007) Stability and magnetic properties of Fe encapsulating in silicon nanotubes. Nanotechnology 18:235705-1-8Google Scholar